5,7-dimethoxy-6-[(2E)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-4-methyl-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 224925
• Molecular Formular: C29H36N2O6
• Molecular Mass: 508.60594
• Monoisotopic Mass: 508.25733688
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)N1CCN(c3ccc(cc3)OC)CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C29H36N2O6/c1-19(6-12-23-27(35-4)20(2)24-18-37-29(33)26(24)28(23)36-5)7-13-25(32)31-16-14-30(15-17-31)21-8-10-22(34-3)11-9-21/h6,8-11H,7,12-18H2,1-5H3/b19-6+
• InChIKey: AJFIQMOTCUBOCY-KPSZGOFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-6-[(2E)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-4-methyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 5,7-dimethoxy-6-[(2E)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-4-methyl-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164280835
• PubChem CID: 52905478

CALCULATED PROPERTIES

• Acid pKa: 15.082333
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.231246
• LogD (pH = 7.4): 4.2443004
• Log P: 4.2444696
• Molar Refractivity: 144.3431 cm^3
• Polarizability: 54.57124 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds